N-[(3-chlorophenyl)methyl]-2-ethyl-N-propylpyrimidine-5-carboxamide

• ChemBase ID: 617974
• Molecular Formular: C17H20ClN3O
• Molecular Mass: 317.8132
• Monoisotopic Mass: 317.12948996
• SMILES: C(=O)(c1cnc(nc1)CC)N(Cc1cc(Cl)ccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1)CC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H20ClN3O/c1-3-8-21(12-13-6-5-7-15(18)9-13)17(22)14-10-19-16(4-2)20-11-14/h5-7,9-11H,3-4,8,12H2,1-2H3
• InChIKey: AUBLPZGTTYZXBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-2-ethyl-N-propylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-2-ethyl-N-propylpyrimidine-5-carboxamide
• Synonyms: N-(3-chlorobenzyl)-2-ethyl-N-propylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.585549
• LogD (pH = 7.4): 3.585561
• Log P: 3.5855613
• Molar Refractivity: 89.5354 cm^3
• Polarizability: 33.8044 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -4.54
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6